Hi CP2K users,<p>I am running a Well-Tempered Metadynamics simulation, but it fails at the very first step (0.00000000 ps) with NaN in the metadynLog file.</p><p>Meanwhile, the stdout shows the following warning:</p><p>*** WARNING in colvar_methods.F:4530 :: ASSERTION (cond) failed at line ***<br />*** 4531 Error (0.100000E+31) in computing numerical ***<br />*** derivatives larger then(0.100000E-11) . ***</p><p> Here is how I defined my CV section (nesting two &COORDINATION blocks under &COMBINE_COLVAR):</p>&COLVAR<br /> &COMBINE_COLVAR<br /> &COLVAR<br /> &COORDINATION<br /> KINDS_FROM Ge<br /> KINDS_TO Cl<br /> R_0 [angstrom] 2.80<br /> NN 12<br /> ND 24<br /> &END COORDINATION<br /> &END COLVAR<br /> &COLVAR<br /> &COORDINATION<br /> ATOMS_FROM 1<br /> ATOMS_TO 3 5 7 9<br /> R_0 [angstrom] 2.30<br /> NN 12<br /> ND 24<br /> &END COORDINATION<br /> &END COLVAR<br /> FUNCTION CV2-CV1<br /> VARIABLES CV1 CV2<br /> &END COMBINE_COLVAR<br /><p> &END COLVAR </p><p>Does anyone know what is causing this NaN and derivative error? How should I modify my input file to fix this issue and get the simulation running properly?</p><p>I have attached my full input (.inp) and output (.out) files for your reference.</p><p>Thank you for your help!</p><p>Best regards,</p><p>Qi Zhang</p>
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